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	hartrees
Energy at 0K	-261.505746
Energy at 298.15K	-261.507183
HF Energy	-261.505746
Nuclear repulsion energy	162.276689

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3179	3048	0.00
2	A_g	2377	2279	0.00
3	A_g	1711	1640	0.00
4	A_g	1369	1313	0.00
5	A_g	1041	998	0.00
6	A_g	574	550	0.00
7	A_g	300	287	0.00
8	A_u	1023	981	74.28
9	A_u	653	626	0.74
10	A_u	128	123	11.62
11	B_g	954	914	0.00
12	B_g	460	441	0.00
13	B_u	3187	3056	12.63
14	B_u	2390	2291	1.09
15	B_u	1346	1290	4.38
16	B_u	1032	989	9.35
17	B_u	603	578	1.61
18	B_u	160	153	14.84

Atom	x (Å)	y (Å)
C1	-0.336	0.580
C2	0.336	-0.580
C3	0.336	1.837
C4	-0.336	-1.837
N5	0.875	2.866
N6	-0.875	-2.866
H7	-1.420	0.602
H8	1.420	-0.602

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3396	1.4249	2.4163	2.5867	3.4873	1.0845	2.1159
C2	1.3396		2.4163	1.4249	3.4873	2.5867	2.1159	1.0845
C3	1.4249	2.4163		3.7340	1.1619	4.8556	2.1464	2.6683
C4	2.4163	1.4249	3.7340		4.8556	1.1619	2.6683	2.1464
N5	2.5867	3.4873	1.1619	4.8556		5.9925	3.2237	3.5098
N6	3.4873	2.5867	4.8556	1.1619	5.9925		3.5098	3.2237
H7	1.0845	2.1159	2.1464	2.6683	3.2237	3.5098		3.0841
H8	2.1159	1.0845	2.6683	2.1464	3.5098	3.2237	3.0841

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.830	C1	C2	H8	121.221
C1	C3	N5	179.555	C2	C1	C3	121.830
C2	C1	H7	121.221	C2	C4	N6	179.555
C3	C1	H7	116.949	C4	C2	H8	116.949

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: M06-2X/3-21G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.142
2	C	-0.142
3	C	0.273
4	C	0.273
5	N	-0.424
6	N	-0.424
7	H	0.293
8	H	0.293

	x	y	z
x	4.915	1.737	0.000
y	1.737	12.115	0.000
z	0.000	0.000	2.360

<r²>	202.463
(<r²>)^1/2	14.229

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: M06-2X/3-21G

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)